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Heterogeneous graph neural networks (HGNNs) have been blossoming in recent years, but the unique data processing and evaluation setups used by each work obstruct a full understanding of their advancements. In this work, we present a…

Machine Learning · Computer Science 2022-01-03 Qingsong Lv , Ming Ding , Qiang Liu , Yuxiang Chen , Wenzheng Feng , Siming He , Chang Zhou , Jianguo Jiang , Yuxiao Dong , Jie Tang

Gradient Descent (GD) and Conjugate Gradient (CG) methods are among the most effective iterative algorithms for solving unconstrained optimization problems, particularly in machine learning and statistical modeling, where they are employed…

Optimization and Control · Mathematics 2024-12-19 Xianqi Jiao , Jia Liu , Zhiping Chen

We characterize the GPU energy usage of two widely adopted exascale-ready applications representing two classes of particle and mesh solvers: (i) QMCPACK, a quantum Monte Carlo package, and (ii) AMReXCastro, an adaptive mesh astrophysical…

The objective of our research is to demonstrate the practical usage and orders of magnitude speedup of real-world applications by using alternative technologies to support high performance computing. Currently, the main barrier to the…

Astrophysics · Physics 2007-11-22 Robert J. Brunner , Volodymyr V. Kindratenko , Adam D. Myers

Model selection in Gaussian processes scales prohibitively with the size of the training dataset, both in time and memory. While many approximations exist, all incur inevitable approximation error. Recent work accounts for this error in the…

Machine Learning · Computer Science 2025-07-08 Jonathan Wenger , Kaiwen Wu , Philipp Hennig , Jacob R. Gardner , Geoff Pleiss , John P. Cunningham

Discrete optimization is a central problem in artificial intelligence. The optimization of the aggregated cost of a network of cost functions arises in a variety of problems including (W)CSP, DCOP, as well as optimization in stochastic…

Artificial Intelligence · Computer Science 2018-01-12 Ferdinando Fioretto , Enrico Pontelli , William Yeoh , Rina Dechter

Applications in High-Performance Computing (HPC) environments face challenges due to increasing complexity. Among them, the increasing usage of sparse data pushes the limits of data structures and programming models and hampers the…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-08-26 Alberto Scolari , Albert-Jan Yzelman

The commitment to single-precision floating-point arithmetic is widespread in the deep learning community. To evaluate whether this commitment is justified, the influence of computing precision (single and double precision) on the…

Machine Learning · Computer Science 2022-11-01 Tomas Hrycej , Bernhard Bermeitinger , Siegfried Handschuh

Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, ByteQC, a fully-functional and efficient package for…

Graph similarity computation (GSC) is to calculate the similarity between one pair of graphs, which is a fundamental problem with fruitful applications in the graph community. In GSC, graph edit distance (GED) and maximum common subgraph…

Machine Learning · Computer Science 2024-12-16 Haoran Zheng , Jieming Shi , Renchi Yang

Heterogeneous computing integrates diverse processing elements, such as CPUs, GPUs, and FPGAs, within a single system, aiming to leverage the strengths of each architecture to optimize performance and energy consumption. In this context,…

Performance · Computer Science 2025-11-19 Maksymilian Graczyk , Vincent Desbiolles , Stefan Roiser , Andrea Guerrieri

AI-driven methods have demonstrated considerable success in tackling the central challenge of accurately solving the Schr\"odinger equation for complex many-body systems. Among neural network quantum state (NNQS) approaches, the NNQS-SCI…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-04-28 Daran Sun , Bowen Kan , Haoquan Long , Hairui Zhao , Haoxu Li , Yicheng Liu , Pengyu Zhou , Ankang Feng , Wenjing Huang , Yida Gu , Zhenyu Li , Honghui Shang , Yunquan Zhang , Dingwen Tao , Ninghui Sun , Guangming Tan

Graphics Processing Units (GPUs) are high performance co-processors originally intended to improve the use and quality of computer graphics applications. Once, researchers and practitioners noticed the potential of using GPU for general…

Numerical Analysis · Computer Science 2016-07-12 K. Parand , Saeed Zafarvahedian , Sayyed A. Hossayni

The latest Graphics Processing Units (GPUs) are reported to reach up to 200 billion floating point operations per second (200 Gflops) and to have price performance of 0.1 cents per M flop. These facts raise great interest in the…

Graphics · Computer Science 2016-08-31 S. Tomov , M. McGuigan , R. Bennett , G. Smith , J. Spiletic

Graphical Processing Units (GPUs) are more and more frequently used for lattice QCD calculations. Lattice studies often require computing the quark propagators for several masses. These systems can be solved using multi-shift inverters but…

High Energy Physics - Lattice · Physics 2015-05-27 A. Alexandru , C. Pelissier , B. Gamari , F. Lee

Neural architecture search (NAS) enables researchers to automatically explore broad design spaces in order to improve efficiency of neural networks. This efficiency is especially important in the case of on-device deployment, where…

Machine Learning · Computer Science 2021-01-20 Łukasz Dudziak , Thomas Chau , Mohamed S. Abdelfattah , Royson Lee , Hyeji Kim , Nicholas D. Lane

Mixture models, such as Gaussian mixture models, are widely used in machine learning to represent complex data distributions. A key challenge, especially in high-dimensional settings, is to determine the mixture order and estimate the…

Optimization and Control · Mathematics 2025-09-30 Srećko Đurašinović , Jean-Bernard Lasserre , Victor Magron

Graph structured data is ubiquitous in daily life and scientific areas and has attracted increasing attention. Graph Neural Networks (GNNs) have been proved to be effective in modeling graph structured data and many variants of GNN…

Machine Learning · Computer Science 2022-04-07 Zhen Xu , Lanning Wei , Huan Zhao , Rex Ying , Quanming Yao , Wei-Wei Tu , Isabelle Guyon

[Abridged] We present the results of a highly parallel Kepler equation solver using the Graphics Processing Unit (GPU) on a commercial nVidia GeForce 280GTX and the "Compute Unified Device Architecture" programming environment. We apply…

Astrophysics · Physics 2008-12-17 Eric B. Ford

Uncertainty estimation is an indispensable capability for AI-enabled, safety-critical applications, e.g. autonomous vehicles or medical diagnosis. Bayesian neural networks (BNNs) use Bayesian statistics to provide both classification…

Hardware Architecture · Computer Science 2025-01-24 Zephan M. Enciso , Boyang Cheng , Likai Pei , Jianbo Liu , Steven Davis , Michael Niemier , Ningyuan Cao